3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
0.1472 1.6761 1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 1.3414 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 2.0281 0.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5360 -1.3644 -0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 -3.5533 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6458 -3.0238 -0.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1631 0.4414 -1.2636 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7188 2.4544 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 -1.7113 1.9567 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8402 1.1897 -0.7694 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4356 1.7955 -0.0232 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1302 -0.2679 -0.1805 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1060 -1.2361 -0.3132 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6917 3.3578 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6502 0.8672 -0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0838 2.1112 -0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4187 -0.5745 0.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6381 4.1469 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 -2.6570 0.3742 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8166 3.5779 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -0.9039 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6273 1.0726 -2.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 3.7014 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 3.9851 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5032 -3.1580 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 -2.3404 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0239 -2.6268 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 -4.4489 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3848 -4.3137 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 1.0549 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9191 2.2216 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3068 -1.8697 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5050 -4.0206 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1247 1.6094 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2907 2.1069 2.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 -2.6691 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 -0.1644 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 -1.4111 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8558 0.8685 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8689 1.7660 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3754 -0.5190 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 4.1764 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4942 5.1937 -0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6456 3.7009 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6992 4.1847 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3164 -0.4002 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4697 -0.8169 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3985 2.0217 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5320 0.7265 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1693 0.3790 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6249 3.6355 -2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 4.7400 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1909 3.0739 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 5.0777 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3365 3.7860 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6847 3.6486 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9907 1.6876 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0537 -2.5298 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3117 -3.5764 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5757 -1.8339 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6221 -5.3630 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2094 -5.0023 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4448 -4.2309 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 -3.3213 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0106 -4.9829 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0598 1.2233 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0829 2.7011 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0803 1.2918 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0408 1.1085 2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3679 2.2599 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 2.8729 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 -3.1924 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0347 -3.4177 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1339 -2.0080 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 57 1 0 0 0 0
2 15 1 0 0 0 0
2 30 1 0 0 0 0
3 16 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 19 1 0 0 0 0
5 33 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 25 1 0 0 0 0
19 27 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 26 2 0 0 0 0
25 28 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 29 2 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,4aR,5S,6R,7S,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-7-methoxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
4.2 InChI
InChI=1S/C27H38O9/c1-14(28)34-20-9-11-24(4,5)27(31)23(36-16(3)30)22(35-15(2)29)21-18(25(20,27)6)13-19-17(10-12-33-19)26(21,7)32-8/h10,12,18,20-23,31H,9,11,13H2,1-8H3/t18-,20-,21?,22+,23-,25-,26+,27+/m0/s1
4.3 InChIKey
CJTOTGKHOAAHOA-ATLKIAQOSA-N
4.4 Canonical SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@](C3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)OC)C)O)(C)C
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
